PC-Compounds ::= { { id { id cid 60210739 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, element { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 7, 8, 10, 26, 10, 6, 21, 22, 6, 7, 12, 13, 10, 14, 15, 16, 9, 17, 18, 11, 19, 20, 23, 24, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 10, bottom 5, below 14, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -12625, 10, -4 }, { 22432, 10, -4 }, { 36831, 10, -4 }, { 21569, 10, -4 }, { 6227, 10, -4 }, { 14942, 10, -4 }, { -1025, 10, -4 }, { -2641, 10, -3 }, { -38107, 10, -4 }, { 25977, 10, -4 }, { -49813, 10, -4 }, { 1256, 10, -3 }, { -1062, 10, -4 }, { 9055, 10, -4 }, { -6433, 10, -4 }, { 6218, 10, -4 }, { -23146, 10, -4 }, { -29551, 10, -4 }, { -35057, 10, -4 }, { -41486, 10, -4 }, { 26773, 10, -4 }, { 14538, 10, -4 }, { -53392, 10, -4 }, { -46944, 10, -4 }, { -58124, 10, -4 }, { 29557, 10, -4 } }, y { { -11155, 10, -4 }, { -15349, 10, -4 }, { -1661, 10, -4 }, { 19915, 10, -4 }, { 7033, 10, -4 }, { 6912, 10, -4 }, { -6086, 10, -4 }, { -339, 10, -4 }, { -2413, 10, -4 }, { -3464, 10, -4 }, { 6607, 10, -4 }, { 9344, 10, -4 }, { 15212, 10, -4 }, { 5108, 10, -4 }, { -5189, 10, -4 }, { -14176, 10, -4 }, { 10097, 10, -4 }, { -2559, 10, -4 }, { -234, 10, -4 }, { -12844, 10, -4 }, { 20152, 10, -4 }, { 27265, 10, -4 }, { 4504, 10, -4 }, { 17159, 10, -4 }, { 5006, 10, -4 }, { -2204, 10, -3 } }, z { { -78, 10, -3 }, { -8011, 10, -4 }, { 2906, 10, -4 }, { -4947, 10, -4 }, { 9115, 10, -4 }, { -3527, 10, -4 }, { 1226, 10, -3 }, { 3646, 10, -4 }, { -591, 10, -3 }, { -2475, 10, -4 }, { -2277, 10, -4 }, { 17798, 10, -4 }, { 8488, 10, -4 }, { -12576, 10, -4 }, { 21744, 10, -4 }, { 13635, 10, -4 }, { 3217, 10, -4 }, { 13899, 10, -4 }, { -16218, 10, -4 }, { -5615, 10, -4 }, { -13711, 10, -4 }, { -5635, 10, -4 }, { 7853, 10, -4 }, { -2792, 10, -4 }, { -9216, 10, -4 }, { -7177, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396BE3300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 7455, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062470 55 16415759730065635931", "11987891 27 16988838367844040519", "12815109 37 13901903406481151307", "13549 16 18343021060599233115", "14252887 29 12535632704022127981", "15775835 57 17167858677529801355", "18186145 218 17967246520708899261", "20201158 50 18413112757695470078", "20233049 118 17023175007450849756", "20606313 2 18410293609691649645", "20645477 70 18272935981626463871", "20653085 51 18187369878187113625", "20711985 327 11671778304090232547", "21119208 17 18343300358059160215", "22485316 2 17060331920996297839", "23402539 116 18409719673243533701", "23402655 69 18342457036898888533", "93112 12 18411702118858149111", "9882013 296 11530483324774197027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2135, 10, -1 }, { 772, 10, -2 }, { 139, 10, -2 }, { 96, 10, -2 }, { 748, 10, -2 }, { 25, 10, -2 }, { -18, 10, -2 }, { 118, 10, -2 }, { 158, 10, -2 }, { -8, 10, -1 }, { 24, 10, -2 }, { -7, 10, -2 }, { -8, 10, -2 }, { 7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 379462, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1394, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 376, 252, 128, 119, 294, 164, 336, 24, 288, 213, 78, 235, 373, 33, 12, 345, 126, 343, 171, 212, 290, 37, 313, 82, 246, 375, 68, 249, 99, 237, 6, 127, 316, 64, 351, 19, 377, 256, 52, 339, 29, 139, 16, 50, 206, 146, 61, 239, 329, 334, 93, 74, 18, 346, 90, 365, 337, 63, 101, 272, 28, 315, 270, 236, 116, 92, 287, 335, 380, 83, 363, 125, 322, 265, 327, 15, 11, 197, 378, 51, 215, 8, 20, 4, 354, 276, 69, 292, 81, 124, 62, 91, 349, 242, 200, 348, 219, 143, 35, 122, 311, 155, 240, 342, 371, 214, 134, 107, 216, 130, 55, 230, 25, 177, 123, 167, 341, 368, 21, 190, 36, 141, 229, 166, 353, 40, 266, 205, 38, 226, 76, 355, 148, 358, 22, 278, 195, 338, 32, 26, 108, 111, 66, 370, 71, 109, 326, 86, 318, 369, 150, 263, 308, 173, 285, 112, 31, 253, 323, 232, 145, 132, 223, 133, 157, 152, 189, 321, 65, 9, 54, 301, 364, 147, 208, 203, 360, 259, 161, 222, 255, 344, 30, 224, 324, 175, 228, 103, 67, 89, 88, 359, 174, 319, 163, 233, 73, 184, 304, 275, 3, 95, 179, 47, 7, 298, 257, 201, 192, 159, 104, 207, 106, 60, 58, 361, 210, 17, 211, 220, 137, 168, 182, 59, 280, 172, 96, 186, 43, 281, 94, 169, 296, 45, 13, 204, 217, 291, 303, 49, 180, 149, 248, 333, 194, 218, 352, 305, 129, 362, 295, 57, 284, 114, 1, 271, 70, 261, 84, 80, 258, 372, 181, 75, 221, 98, 286, 309, 357, 87, 102, 247, 347, 234, 297, 160, 34, 268, 41, 320, 162, 300, 44, 367, 39, 48, 330, 5, 277, 374, 250, 105, 310, 154, 56, 331, 187, 273, 209, 356, 85, 115, 156, 269, 131, 138, 202, 350, 244, 241, 307, 191, 97, 118, 185, 79, 264, 42, 262, 165, 10, 144, 72, 225, 121, 14, 53, 227, 23, 170, 153, 379, 332, 198, 317, 136, 113, 245, 199, 158, 27, 238, 183, 196, 135, 366, 267, 77, 151, 176, 299, 100, 110, 289, 251, 312, 293, 178, 283, 140, 46, 254, 306, 142, 314, 302, 282, 117, 188, 243, 274, 279, 340, 328, 260, 193, 325, 120, 231 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "10 0.66", "2 -0.65", "21 0.36", "22 0.36", "26 0.5", "3 -0.57", "4 -0.99", "6 0.33", "7 0.23", "8 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 anion", "5 1 5 7 8 9 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }